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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ACTIVE PHARMA INGREDIENTS

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Also known as: Neoiscotin, Methaniazide sodium, 3804-89-5, Isoniazid methanesulfonate sodium, Neo-tizide sodium salt, Neotizide sodium salt

Molecular Formula

C₇H₈N₃NaO₄S

Molecular Weight

253.21 g/mol

InChI Key

XIKFVJMQXWJVQW-UHFFFAOYSA-M

FDA UNII

7SZ6S9M7IG

1 2D Structure

Neoiscotin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[2-(pyridine-4-carbonyl)hydrazinyl]methanesulfonate

2.1.2 InChI

InChI=1S/C7H9N3O4S.Na/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14;/h1-4,9H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1

2.1.3 InChI Key

XIKFVJMQXWJVQW-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CN=CC=C1C(=O)NNCS(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

7SZ6S9M7IG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Isoniazid Methanesulfonate

2. Methaniazide

3. Methaniazide, Sodium Salt

4. Neoiscotin

2.3.2 Depositor-Supplied Synonyms

1. Neoiscotin

2. Methaniazide Sodium

3. 3804-89-5

4. Isoniazid Methanesulfonate Sodium

5. Neo-tizide Sodium Salt

6. Neotizide Sodium Salt

7. Sodium Isoniazid Methanesulfonate

8. Sodium Methanesulfonate Isoniazid

9. 7sz6s9m7ig

10. Isonicotinic Acid, 2-(sulfomethyl)hydrazide Monosodium Salt

11. Sodium;[2-(pyridine-4-carbonyl)hydrazinyl]methanesulfonate

12. Nsc-81103

13. Ncgc00181167-01

14. Einecs 223-275-0

15. Nsc 81103

16. Unii-7sz6s9m7ig

17. 2'-(sulphomethyl)isonicotinohydrazide, Monosodium Salt

18. Sodium Isonicotinyl Hydrazine Methansulfonate

19. Isonicotinic Acid Hydrazide Methane Sulfonate (van)

20. Isonicotinsaeur-hydrazid-methansulfonsaeuren Natrium [german]

21. Isonicotinic Acid, 2-(sulfomethyl)hydrazide, Sodium Salt

22. 4-pyridinecarboxylic Acid, 2-(sulfomethyl)hydrazide, Monosodium Salt

23. Dsstox_cid_26885

24. Dsstox_rid_81988

25. Dsstox_gsid_46885

26. Isonicotinsaeur-hydrazid-methansulfonsaeuren Natrium

27. Chembl3187762

28. Dtxsid7046885

29. Tox21_112768

30. Methaniazide Sodium [who-dd]

31. Akos033878769

32. Cas-3804-89-5

33. Isoniazid Methanesulfonate Sodium [mi]

34. Sodium Isonicotinylhydrazide Methanesulfonate

35. Q27268806

36. Sodium [(pyridin-4-yl)formohydrazido]methanesulfonate

37. Z2373906036

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₈N₃NaO₄S
Molecular Weight	253.21 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	253.01332120 g/mol
Monoisotopic Mass	253.01332120 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	310
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2